2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid

C22H20F2N2O4 — CID 138532417

IUPAC2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid
SMILESCOCCCc1cnc(-c2ccc(OC)c(F)c2)c(-c2ccc(C(=O)O)c(F)c2)n1
InChIInChI=1S/C22H20F2N2O4/c1-29-9-3-4-15-12-25-20(13-6-8-19(30-2)18(24)11-13)21(26-15)14-5-7-16(22(27)28)17(23)10-14/h5-8,10-12H,3-4,9H2,1-2H3,(H,27,28)
InChIKeyFKYXCVKKMSTGLU-UHFFFAOYSA-N
MW414.41 g/mol
LogP4.37
Rot. Bonds8

About 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid

2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid (PubChem CID 138532417) has the molecular formula C22H20F2N2O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid
PubChem CID138532417
Molecular FormulaC22H20F2N2O4
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid
SMILESCOCCCc1cnc(-c2ccc(OC)c(F)c2)c(-c2ccc(C(=O)O)c(F)c2)n1
InChIInChI=1S/C22H20F2N2O4/c1-29-9-3-4-15-12-25-20(13-6-8-19(30-2)18(24)11-13)21(26-15)14-5-7-16(22(27)28)17(23)10-14/h5-8,10-12H,3-4,9H2,1-2H3,(H,27,28)
InChIKeyFKYXCVKKMSTGLU-UHFFFAOYSA-N
XLogP4.37
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-fluorobenzoic acid
CID 138532323
4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid
CID 138532305
4-[6-butyl-3-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid
CID 138654234
1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974908
4-(3-fluoro-4-methoxyphenyl)-2-methoxybenzoic acid
CID 53226547
1-tert-butyl-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid
CID 43324410
(2S,4S)-1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylpiperidine-4-carboxylic acid
CID 168974798
2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid
CID 57180367
2-fluoro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
CID 106698537
2-(3-fluoro-4-methoxyphenyl)-6-methylquinoline-4-carboxylic acid
CID 3492969
2-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-oxazol-5-yl]acetic acid
CID 82133676
2-(4-methoxyphenyl)-5-(3-methoxypropyl)pyridin-3-ol;[2-(4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl] trifluoromethanesulfonate
CID 160937048

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid (CID 138532417) is 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid is COCCCc1cnc(-c2ccc(OC)c(F)c2)c(-c2ccc(C(=O)O)c(F)c2)n1.
What is the InChIKey of 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid?
The InChIKey is FKYXCVKKMSTGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4/c1-29-9-3-4-15-12-25-20(13-6-8-19(30-2)18(24)11-13)21(26-15)14-5-7-16(22(27)28)17(23)10-14/h5-8,10-12H,3-4,9H2,1-2H3,(H,27,28).
What are the key properties of 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid?
2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid has a molecular weight of 414.41 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-(3-fluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138532417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).